1,1-diphenylbutan-2-ylphosphonic acid

C16H19O3P — CID 173118550

IUPAC1,1-diphenylbutan-2-ylphosphonic acid
SMILESCCC(C(c1ccccc1)c1ccccc1)P(=O)(O)O
InChIInChI=1S/C16H19O3P/c1-2-15(20(17,18)19)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16H,2H2,1H3,(H2,17,18,19)
InChIKeyQUTAWTPQQFXPLF-UHFFFAOYSA-N
MW290.30 g/mol
LogP3.77
Rot. Bonds5

About 1,1-diphenylbutan-2-ylphosphonic acid

1,1-diphenylbutan-2-ylphosphonic acid (PubChem CID 173118550) has the molecular formula C16H19O3P and a molecular weight of 290.30 g/mol. Its IUPAC name is 1,1-diphenylbutan-2-ylphosphonic acid.

Molecular Properties

Compound Name1,1-diphenylbutan-2-ylphosphonic acid
PubChem CID173118550
Molecular FormulaC16H19O3P
Molecular Weight290.30 g/mol
Exact Mass290.11
IUPAC Name1,1-diphenylbutan-2-ylphosphonic acid
SMILESCCC(C(c1ccccc1)c1ccccc1)P(=O)(O)O
InChIInChI=1S/C16H19O3P/c1-2-15(20(17,18)19)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16H,2H2,1H3,(H2,17,18,19)
InChIKeyQUTAWTPQQFXPLF-UHFFFAOYSA-N
XLogP3.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid
CID 19357757
[(1S)-1-phenylethyl]phosphonic acid
CID 10511745
[(2S)-1,1-diphenylbutan-2-yl]benzene
CID 101326862
[bromo(phenyl)methyl]phosphonic acid
CID 11736830
oxalic acid;1-phenylpropylbenzene
CID 67824543
dimethylphosphoryl(phenyl)methanol
CID 58658737
(2-oxo-3-phenylbutyl)phosphonic acid
CID 90027390
1-phenoxypropylphosphonic acid
CID 22151507
(2-chloro-1-phenylethyl)phosphonic acid
CID 172736254
[amino(phenyl)methyl]-butan-2-yloxyphosphinic acid
CID 87221118
[(1S)-3-hydroxy-1-phenylpropyl]phosphonic acid
CID 23660289
[(S)-amino(phenyl)methyl]phosphonic acid;hydrochloride
CID 138987682

Frequently Asked Questions

What is the IUPAC name of 1,1-diphenylbutan-2-ylphosphonic acid?
The IUPAC name of 1,1-diphenylbutan-2-ylphosphonic acid (CID 173118550) is 1,1-diphenylbutan-2-ylphosphonic acid.
What is the SMILES notation for 1,1-diphenylbutan-2-ylphosphonic acid?
The canonical SMILES for 1,1-diphenylbutan-2-ylphosphonic acid is CCC(C(c1ccccc1)c1ccccc1)P(=O)(O)O.
What is the InChIKey of 1,1-diphenylbutan-2-ylphosphonic acid?
The InChIKey is QUTAWTPQQFXPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O3P/c1-2-15(20(17,18)19)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16H,2H2,1H3,(H2,17,18,19).
What are the key properties of 1,1-diphenylbutan-2-ylphosphonic acid?
1,1-diphenylbutan-2-ylphosphonic acid has a molecular weight of 290.30 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenylbutan-2-ylphosphonic acid is sourced from PubChem (CID 173118550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).